70546273 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 11 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 5 -1 1 1 2 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 13 13 14 14 14 15 15 15 17 17 17 8 11 5 12 13 31 16 16 8 10 12 9 18 12 13 19 11 16 20 14 15 17 21 22 23 24 25 26 27 28 29 30 1 1 7 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 1 7 9 18 1 1 9 8 12 13 19 1 1 10 7 16 11 20 2 1 13 4 17 9 21 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 6.069 6.0178 3.404 2.4375 5.7088 7.3561 5.1179 5.1179 4.1096 6.069 6.6567 4.1096 3.404 7.4658 7.4658 6.378 3.6648 4.9866 3.324 5.6305 2.9665 7.8302 7.9673 7.1013 7.1013 7.9673 7.8302 4.2633 3.8265 3.0662 2 1.4471 -2.8162 -0.5746 1.594 -1.8651 -1.3299 0.1381 1.1381 1.1422 -0.1709 0.6381 0.1339 1.8508 1.2259 0.0503 -1.122 2.8162 1.9779 0.8178 -0.6093 2.2901 0.7243 1.5903 1.7275 -0.4513 -0.3141 0.5519 2.6545 3.4147 2.9779 2.0333 6 6 6 5 8 9 10 13 18 19 16 4 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 362 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 1 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371C0723820400000000000000000000000580160000000000000000580000000000000001E04000800000D3CE5C00682080300020808000190180000000040001000000188000002101C208020044000062600B000000000000800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;(2S,5R,6R)-6-[(1S)-1-hydroxyethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;(2S,5R,6R)-6-[(1S)-1-hydroxyethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;(2S,5R,6R)-6-[(1S)-1-hydroxyethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;(2S,5R,6R)-3,3-dimethyl-6-[(1S)-1-oxidanylethyl]-7-oxidanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;(2S,5R,6R)-6-[(1S)-1-hydroxyethyl]-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C10H15NO4S.Na/c1-4(12)5-7(13)11-6(9(14)15)10(2,3)16-8(5)11;/h4-6,8,12H,1-3H3,(H,14,15);/q;+1/p-1/t4-,5+,6-,8+;/m0./s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 OJZPGXJJRKGNQR-QSPZVXJJSA-M Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 267.054123 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C10H14NNaO4S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 267.277229 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 CC(C1C2N(C1=O)C(C(S2)(C)C)C(=O)[O-])O.[Na+] SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 C[C@@H]([C@H]1[C@@H]2N(C1=O)[C@H](C(S2)(C)C)C(=O)[O-])O.[Na+] Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 106 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 267.054123 17 4 4 0 0 0 0 0 2 2